jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10328 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2013-07-24 21:01:12 +00:00
parent 6755d5b44f
commit cccc6475d9
4 changed files with 14 additions and 18 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

13
src/force.cpp
View File

@ -655,22 +655,22 @@ void Force::set_special(int narg, char **arg)
compute bounds implied by numeric str with a possible wildcard asterik
1 = lower bound, nmax = upper bound
5 possibilities:
(1) i = i to i, (2) * = 1 to nmax,
(3) i* = i to nmax, (4) *j = 1 to j, (5) i*j = i to j
(1) i = i to i, (2) * = nmin to nmax,
(3) i* = i to nmax, (4) *j = nmin to j, (5) i*j = i to j
return nlo,nhi
------------------------------------------------------------------------- */
void Force::bounds(char *str, int nmax, int &nlo, int &nhi)
void Force::bounds(char *str, int nmax, int &nlo, int &nhi, int nmin)
{
char *ptr = strchr(str,'*');
if (ptr == NULL) {
nlo = nhi = atoi(str);
} else if (strlen(str) == 1) {
nlo = 1;
nlo = nmin;
nhi = nmax;
} else if (ptr == str) {
nlo = 1;
nlo = nmin;
nhi = atoi(ptr+1);
} else if (strlen(ptr+1) == 0) {
nlo = atoi(str);
@ -680,7 +680,8 @@ void Force::bounds(char *str, int nmax, int &nlo, int &nhi)
nhi = atoi(ptr+1);
}
if (nlo < 1 || nhi > nmax) error->all(FLERR,"Numeric index is out of bounds");
if (nlo < nmin || nhi > nmax)
error->all(FLERR,"Numeric index is out of bounds");
}
/* ----------------------------------------------------------------------

2
src/force.h
View File

@ -99,7 +99,7 @@ class Force : protected Pointers {
class KSpace *kspace_match(const char *, int);
void set_special(int, char **);
void bounds(char *, int, int &, int &);
void bounds(char *, int, int &, int &, int nmin=1);
double numeric(const char *, int, char *);
int inumeric(const char *, int, char *);
bigint memory_usage();

7
src/set.cpp
View File

@ -67,6 +67,7 @@ void Set::command(int narg, char **arg)
id = new char[n];
strcpy(id,arg[1]);
select = NULL;
selection(atom->nlocal);
// loop over keyword/value pairs
// call appropriate routine to reset attributes
@ -374,8 +375,7 @@ void Set::selection(int n)
} else if (style == MOL_SELECT) {
if (atom->molecule_flag == 0)
error->all(FLERR,"Cannot use set mol with no molecule IDs defined");
if (strcmp(id,"0") == 0) nlo = nhi = 0;
else force->bounds(id,BIG,nlo,nhi);
else force->bounds(id,BIG,nlo,nhi,0);
int *molecule = atom->molecule;
for (int i = 0; i < n; i++)
@ -423,8 +423,6 @@ void Set::set(int keyword)
AtomVecLine *avec_line = (AtomVecLine *) atom->style_match("line");
AtomVecTri *avec_tri = (AtomVecTri *) atom->style_match("tri");
selection(atom->nlocal);
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if (!select[i]) continue;
@ -563,7 +561,6 @@ void Set::setrandom(int keyword)
AtomVecLine *avec_line = (AtomVecLine *) atom->style_match("line");
AtomVecTri *avec_tri = (AtomVecTri *) atom->style_match("tri");
selection(atom->nlocal);
RanPark *random = new RanPark(lmp,1);
double **x = atom->x;
int seed = ivalue;

10
src/variable.cpp
View File

@ -3234,7 +3234,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
newtree->left = newtree->middle = newtree->right = NULL;
treestack[ntreestack++] = newtree;
// special function for file-style or atomfile-stlye variables
// special function for file-style or atomfile-style variables
} else if (strcmp(word,"next") == 0) {
if (narg != 1)
@ -3260,16 +3260,14 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
treestack[ntreestack++] = newtree;
} else argstack[nargstack++] = value;
// ATOMFILE has one value per atom, only valid for
// save values in tree
// ATOMFILE has per-atom values, save values in tree
// copy current per-atom values into result so can read next ones
// set selfalloc = 1 so result will be deleted by free_tree() after eval
} else if (style[ivar] == ATOMFILE) {
if (tree == NULL)
error->all(FLERR,"Atomfile variable in equal-style variable formula");
// copy current per-atom values into result so can read next ones
// set selfalloc = 1 so will be deleted by free_tree() after eval
double *result;
memory->create(result,atom->nlocal,"variable:result");
memcpy(result,reader[ivar]->fix->vstore,atom->nlocal*sizeof(double));